Molecular Dynamics Simulations of the Structures of Europium Containing Silicate and Cerium Containing Aluminophosphate Glasses Page: 3
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obtain statistical meaningful results on the local environment and clustering for rigid silica-based
The structures of four cerium aluminophosphate glasses have also been studied using MD
simulations for systems of about 13,000 atoms to investigate aluminum and cerium ion
environment and their distribution. p5+ and Al3+ local structures were found stable while those of
Ce3+ and Ce4+ ions, through their coordination numbers and bond lengths, are glass composition-
dependence. Cerium clusters were found in the high cerium glasses.P5+ coordination numbers
around cerium revealed the preference of phosphorus ions in the second coordination shell. Total
structure factors from MD simulations and experimental diffraction results show a general
agreement from comparison for all the cerium aluminophosphate glasses and with compositional
changes up to 25 A-1. Aluminum enters the phosphate glass network mainly as A104 and A105
polyhedra only connected through corner sharing to PO4 tetrahedra identified by Q11(1 AlOx), 12(2
AlOx), Q21(1 AlOx), and Q22(2 AlOx) species.
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Kokou, Leopold Lambert Yaovi. Molecular Dynamics Simulations of the Structures of Europium Containing Silicate and Cerium Containing Aluminophosphate Glasses, thesis, August 2012; Denton, Texas. (digital.library.unt.edu/ark:/67531/metadc149624/m1/3/: accessed January 21, 2019), University of North Texas Libraries, Digital Library, digital.library.unt.edu; .